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LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories

Python DOI:10.1021/acs.jcim.2c01213

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Installation

git clone https://github.com/smu-tao-group/LAST
cd LAST
conda env create -f environment.yml
conda activate last

Usage

  1. Prepare the input files (INPCRD and PRMTOP) to inputs/.
  2. Go to src/ and run chmod +x ./run.sh.
  3. Run ./run.sh PDB_ID MAX_ITERATION PATIENCE.

License

GPL-3.0